Table 1.
Crystal data collection and refinement statistics
| PdVIN3123-326 | |
|---|---|
| PDB accession code | 7QCE |
| Crystal data | |
| Wavelength (Å) | 0.97934 |
| Resolution (Å) | 50.78–2.1 (2.16–2.1) |
| Space group | P 31 2 1 |
| Unit cell dimensions | |
| a, b, c (Å) | 58.64, 58.64, 225.40 |
| α, β, γ (°) | 90.00, 90.00, 120.00 |
| Total reflections | 535,114 (45,246) |
| Unique reflections | 27,349 (2183) |
| Multiplicity | 19.6 (20.7) |
| Mean I/σ (I) | 13.3 (2.7) |
| R merge (%) | 13.5 (151.8) |
| CC 1/2 | 0.997 (0.810) |
| Completeness (%) | 100 (100) |
| Complexes in A.U | 2 |
| Refinement | |
| Resolution | 50.78–2.1 |
| Number of reflections | 27,262 (2652) |
| Rwork/Rfree (%) | 23.02–26.45 |
| Nº of atoms | 2701 |
| Protein | 2630 |
| Ligand | 19 |
| Water | 52 |
| Average B Factors (Å2) | |
| Wilson/overall | 43.73 |
| Protein | 36.99 |
| Ligand | 66.79 |
| Water molecules | 51.30 |
| All atoms | 37.37 |
| RMSDs deviations | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 1.28 |
| Ramachandran plot Statistics (%) |
|
| Favored regions | 98.81 |
| Allowed regions | 1.19 |
| Disallowed regions | 0 |
Statistics for the highest-resolution shell are shown in parentheses.